PrAlPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080703 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

PrAlPd

MP-ID

mp-1080703

Elements

Sites

Density

7.0658

g/cm³

Volume

193.40

Å³

Cell a

7.2689

Cell b

7.2689

Cell c

4.2265

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.07	6.2951	7.7	(1,0,-1,0)
21.02	4.2265	11.9	(0,0,0,1)
24.49	3.6345	29.3	(2,-1,-1,0)
25.38	3.5090	4.9	(1,0,-1,1)
28.36	3.1475	22.8	(2,0,-2,0)
32.49	2.7557	72.6	(2,-1,-1,1)
35.56	2.5244	100.0	(2,0,-2,1)
37.81	2.3793	21.3	(3,-1,-2,0)
42.79	2.1132	24.1	(0,0,0,2)
43.11	2.0984	21.2	(3,0,-3,0)
43.66	2.0734	21.9	(3,-1,-2,1)
49.92	1.8269	8.5	(2,-1,-1,2)
50.20	1.8172	11.0	(4,-2,-2,0)
52.13	1.7545	8.5	(2,0,-2,2)
52.41	1.7459	15.6	(4,-1,-3,0)
57.08	1.6137	22.7	(4,-1,-3,1)
58.41	1.5800	11.9	(3,-1,-2,2)
62.36	1.4890	13.9	(3,0,-3,2)
63.03	1.4748	1.7	(4,0,-4,1)
64.53	1.4442	1.7	(5,-2,-3,0)
68.04	1.3779	8.6	(4,-2,-2,2)
68.28	1.3737	5.4	(5,-1,-4,0)
68.68	1.3666	18.6	(5,-2,-3,1)
69.89	1.3460	13.1	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.78142

eV/atom

Energy/atom

-5.35506

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.5114

eV/atom

Volume/atom

21.49

Å³

c/a Ratio

0.5814

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.6043

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.777%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4376

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.333

Related Tasks

Related computation task IDs (5)

aaadneov aaadstwa aaaemadk aaaeubge aaafxdrw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080703

Reference Citation

The crystal structure and related material properties of PrAlPd were obtained from the Materials Project database (MP-ID: mp-1080703, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_PrAlPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26892320
_cell_length_b   7.26892320
_cell_length_c   4.22646996
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999965
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrAlPd
_chemical_formula_sum   'Pr3 Al3 Pd3'
_cell_volume   193.39648686
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Pr  Pr0  1  0.41936474  0.41936474  0.50000000  1.0
  Pr  Pr1  1  0.58063526  0.00000000  0.50000000  1.0
  Pr  Pr2  1  0.00000000  0.58063526  0.50000000  1.0
  Al  Al3  1  0.77432679  0.77432679  0.00000000  1.0
  Al  Al4  1  0.22567321  -0.00000000  -0.00000000  1.0
  Al  Al5  1  -0.00000000  0.22567321  -0.00000000  1.0
  Pd  Pd6  1  0.66666700  0.33333300  -0.00000000  1.0
  Pd  Pd7  1  0.33333300  0.66666700  -0.00000000  1.0
  Pd  Pd8  1  -0.00000000  -0.00000000  0.50000000  1.0

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